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@article{eilers:2003,
	author = {Eilers, Paul H. C.},
	date-added = {2023-06-17 07:47:28 +0200},
	date-modified = {2023-06-17 07:47:47 +0200},
	doi = {10.1021/ac034173t},
	eprint = {https://doi.org/10.1021/ac034173t},
	journal = {Analytical Chemistry},
	note = {PMID: 14570219},
	number = {14},
	pages = {3631-3636},
	title = {A Perfect Smoother},
	url = {https://doi.org/10.1021/ac034173t},
	volume = {75},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1021/ac034173t}}

@article{katsumoto:2003,
	abstract = { Quantitative data analysis and high-sensitivity measurements by use of Raman and infrared spectroscopy often suffer from noisy spikes such as those due to cosmic rays and water vapor. Since these spikes are unidirectional and isolated, the conventional smoothing techniques do a poor job of removing them. However, a small modification can improve these smoothing techniques significantly. In this paper, we present a simple denoising technique for a single-scan spectrum that is corrupted by convex spikes. In general, the noisy spikes arising from cosmic rays or water vapor have a much narrower bandwidth compared with target ``informative'' bands in Raman and infrared spectra. This means that these noisy spikes can be separated from the target bands by means of the difference in the bandwidths. The proposed method employs the moving window averaging procedure to distinguish and separate the convex spike. The proposed algorithm allows us to take away the convex spikes from measured spectra without preparing multiply recorded spectra and (much) biasing the measured spectrum. },
	author = {Yukiteru Katsumoto and Yukihiro Ozaki},
	date-added = {2023-06-17 07:45:11 +0200},
	date-modified = {2023-06-17 07:45:33 +0200},
	doi = {10.1366/000370203321558236},
	eprint = {https://doi.org/10.1366/000370203321558236},
	journal = {Applied Spectroscopy},
	note = {PMID: 14658624},
	number = {3},
	pages = {317-322},
	title = {Practical Algorithm for Reducing Convex Spike Noises on a Spectrum},
	url = {https://doi.org/10.1366/000370203321558236},
	volume = {57},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1366/000370203321558236}}

@article{whitaker:2018,
title = {A simple algorithm for despiking Raman spectra},
journal = {Chemometrics and Intelligent Laboratory Systems},
volume = {179},
pages = {82-84},
year = {2018},
issn = {0169-7439},
doi = {https://doi.org/10.1016/j.chemolab.2018.06.009},
url = {https://www.sciencedirect.com/science/article/pii/S0169743918301758},
author = {Darren A. Whitaker and Kevin Hayes},
keywords = {Modified Z-scores, Data processing, Raman spectra, Despiking},
abstract = {Raman Spectroscopy is a widely used analytical technique, favoured when molecular specificity with minimal sample preparation is required. The majority of Raman instruments use charge-coupled device (ccd) detectors, these are susceptible to cosmic rays and as such multiple spurious spikes can occur in the measurement. These spikes are problematic as they may hinder subsequent analysis, particularly if multivariate data analysis is required. In this work we present a new algorithm to remove these spikes from spectra after acquisition. Specifically, our algorithm uses modified Z scores calculated from the once-differenced detrended spectrum to locate the offending spikes, followed by a simple moving average to remove them. The algorithm is very simple and its execution is essentially instantaneous, resulting in spike-free spectra with minimal distortion of actual Raman data. The presented algorithm represents an improvement on existing spike removal methods by utilising simple, easy to understand mathematical concepts, making it ideal for experts and non-experts alike.}
}

@article{ryan:1988,
	abstract = {Statistical fluctuations in X-ray spectra must be treated properly for reliable quantitative PIXE analysis. A background approximation that provides reliable treatment of fluctuations, the Statistics-sensitive Non-linear Iterative Peak-clipping (SNIP) algorithm, is described. Monte Carlo simulation demonstrates the stability of this background approximation, and hence the deduced trace element concentrations, over a wide range of counting statistics.},
	author = {C.G. Ryan and E. Clayton and W.L. Griffin and S.H. Sie and D.R. Cousens},
	date-added = {2023-05-14 20:11:40 +0200},
	date-modified = {2023-05-14 20:12:10 +0200},
	doi = {https://doi.org/10.1016/0168-583X(88)90063-8},
	issn = {0168-583X},
	journal = {Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms},
	number = {3},
	pages = {396-402},
	title = {SNIP, a statistics-sensitive background treatment for the quantitative analysis of PIXE spectra in geoscience applications},
	url = {https://www.sciencedirect.com/science/article/pii/0168583X88900638},
	volume = {34},
	year = {1988},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0168583X88900638},
	bdsk-url-2 = {https://doi.org/10.1016/0168-583X(88)90063-8}}

@article{eilers:2005,
	author = {Eilers, Paul HC and Boelens, Hans FM},
	date-added = {2023-05-13 23:05:49 +0200},
	date-modified = {2023-05-13 23:06:39 +0200},
	journal = {Leiden University Medical Centre Report},
	number = {1},
	pages = {5},
	title = {Baseline correction with asymmetric least squares smoothing},
	volume = {1},
	year = {2005}}

@article{fritsch:1980,
	abstract = { Necessary and sufficient conditions are derived for a cubic to be monotone on an interval. These conditions are used to develop an algorithm which constructs a visually pleasing monotone piecewise cubic interpolant to monotone data. Several examples are given which compare this algorithm with other interpolation methods. },
	author = {Fritsch, F. N. and Carlson, R. E.},
	date-added = {2023-05-13 23:00:05 +0200},
	date-modified = {2023-05-13 23:06:26 +0200},
	doi = {10.1137/0717021},
	eprint = {https://doi.org/10.1137/0717021},
	journal = {SIAM Journal on Numerical Analysis},
	number = {2},
	pages = {238-246},
	title = {Monotone Piecewise Cubic Interpolation},
	url = {https://doi.org/10.1137/0717021},
	volume = {17},
	year = {1980},
	bdsk-url-1 = {https://doi.org/10.1137/0717021}}

@article{bijlsma:2001,
	abstract = { A general method for estimating reaction rate constants of chemical reactions using ultraviolet-visible (UV-vis) spectroscopy is presented. The only requirement is that some of the chemical components involved be spectroscopically active. The method uses the combination of spectroscopic measurements and techniques from numerical mathematics and chemometrics. Therefore, the method can be used in cases where a large spectral overlap of the individual reacting absorbing species is present. No knowledge about molar absorbances of individual reacting absorbing species is required for quantification. The reaction rate constants and the individual spectra of the reacting absorbing species of the two-step consecutive reaction of 3-chlorophenylhydrazonopropane dinitrile with 2-mercaptoethanol were estimated simultaneously from UV-vis recorded spectra in time. The results obtained were excellent. },
	author = {Sabina Bijlsma and Hans F. M. Boelens and Age K. Smilde},
	date-modified = {2023-04-16 07:24:43 +0200},
	doi = {10.1366/0003702011951281},
	eprint = {https://doi.org/10.1366/0003702011951281},
	journal = {Applied Spectroscopy},
	number = {1},
	pages = {77-83},
	title = {Determination of Rate Constants in Second-Order Kinetics Using UV-Visible Spectroscopy},
	url = {https://doi.org/10.1366/0003702011951281},
	volume = {55},
	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1366/0003702011951281}}

@article{mcdonald:1988,
	abstract = { JCAMP-DX is a standard file form for exchange of infrared spectra and related chemical and physical information between spectrometer data systems of different manufacture, main-frame time-sharing systems, general purpose lab computers, and personal computers. It is compatible with all media: telephone, magnetic and optical disk, magnetic tape, and even the printed page (via optical reader).All data are stored as labeled fields of variable length using printable ASCII characters. A JCAMP-DX spectrum is a text file which can be viewed, corrected, and annotated with a text editor. The present focus is on infrared spectra, but JCAMP-DX can easily accommodate Raman, UV, NMR, mass, and other types of spectra, x-ray powder patterns, chromatograms, thermograms, and other plots which require the capability of representing contours as well as peak position and intensity. JCAMP-DX also provides for combining adequate information about the sample and method of observation with its spectrum. },
	author = {Robert S. McDonald and Paul A. Wilks, Jr.},
	date-modified = {2023-04-15 19:10:27 +0200},
	doi = {10.1366/0003702884428734},
	eprint = {https://doi.org/10.1366/0003702884428734},
	journal = {Applied Spectroscopy},
	number = {1},
	pages = {151-162},
	title = {JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form},
	url = {https://doi.org/10.1366/0003702884428734},
	volume = {42},
	year = {1988},
	bdsk-url-1 = {https://doi.org/10.1366/0003702884428734}}

@article{jaumot:2015,
	abstract = {An updated version of the graphical user-friendly interface related to the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) algorithm is presented. This GUI works under MATLAB{\textregistered} environment and includes recently published advances of this algorithm linked to the implementation of additional constraints, such as kinetic hard-modeling and correlation (calibration), as well as constraints linked to model structure for multiset and multi-way data analysis, such as the possibility to use fully or partially multilinear models (trilinear or quadrilinear) to describe the data set. In addition, a step has been included to allow the preliminary subspace maximum likelihood projection to decrease noise propagation effects in case of large non-homoscedastic uncertainties, and the possibility of direct selection of number of components and of initial estimates. Finally, a number of options to present and handle the output information have been added, such as the display of data fitting evolution, improvement in the display of loading profiles in different modes for multi-way data, refolding MCR scores into 2D distribution maps for hyperspectral images and the internal connection to the MCR-Bands GUI, previously designed for the assessment of the extent and location of ambiguities in the MCR resolved profiles. Different examples of use of this updated interface are given in this work.},
	author = {Joaquim Jaumot and Anna {de Juan} and Rom{\`a} Tauler},
	date-added = {2023-04-13 05:04:54 +0200},
	date-modified = {2023-04-13 05:05:32 +0200},
	doi = {https://doi.org/10.1016/j.chemolab.2014.10.003},
	issn = {0169-7439},
	journal = {Chemometrics and Intelligent Laboratory Systems},
	keywords = {Multivariate Curve Resolution, MCR-ALS, GUI, Constraints, MATLAB},
	pages = {1-12},
	title = {MCR-ALS GUI 2.0: New features and applications},
	url = {https://www.sciencedirect.com/science/article/pii/S0169743914002111},
	volume = {140},
	year = {2015},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0169743914002111},
	bdsk-url-2 = {https://doi.org/10.1016/j.chemolab.2014.10.003}}

@article{jaumot:2005,
	abstract = {A new graphical user-friendly interface for Multivariate Curve Resolution using Alternating Least Squares has been developed as a freely available MATLAB toolbox. Through the use of this new easy-to-use graphical interface, the selection of the type of data analysis (either individual experiments giving a single data matrix or the more powerful simultaneous analysis of several experiments using one or more techniques) and the selection of the appropriate constraints can be performed in an intuitive and easy way, with the help of the options in the graphical interface. Different examples of use of this interface are given.},
	author = {Joaquim Jaumot and Raimundo Gargallo and Anna {de Juan} and Rom{\`a} Tauler},
	date-added = {2023-04-13 04:56:18 +0200},
	date-modified = {2023-04-13 04:56:53 +0200},
	doi = {https://doi.org/10.1016/j.chemolab.2004.12.007},
	issn = {0169-7439},
	journal = {Chemometrics and Intelligent Laboratory Systems},
	keywords = {MCR-ALS, Curve resolution, Chemometrics, Graphical user interface, MATLAB},
	number = {1},
	pages = {101-110},
	title = {A graphical user-friendly interface for MCR-ALS: a new tool for multivariate curve resolution in MATLAB},
	url = {https://www.sciencedirect.com/science/article/pii/S0169743904002874},
	volume = {76},
	year = {2005},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0169743904002874},
	bdsk-url-2 = {https://doi.org/10.1016/j.chemolab.2004.12.007}}

@article{chellaboina:2009,
	author = {Chellaboina, Vijaysekhar and Bhat, Sanjay P. and Haddad, Wassim M. and Bernstein, Dennis S.},
	date-added = {2023-04-06 03:20:59 +0200},
	date-modified = {2023-04-06 03:22:01 +0200},
	doi = {10.1109/MCS.2009.932926},
	journal = {IEEE Control Systems Magazine},
	number = {4},
	pages = {60-78},
	title = {Modeling and analysis of mass-action kinetics},
	volume = {29},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1109/MCS.2009.932926}}

@article{windig:1997,
	abstract = {This paper describes a contribution to Elsevier's data base of files. The spectral files are: 1.(a) Raman spectra of a reaction followed in time2.(b) FTIR microscopy spectra of a polymer laminate,3.(c) NIR spectra of mixtures of five solvents,4.(d) time resolved mass spectra of a three-component mixture. The application of self-modeling mixture analysis will be demonstrated using the Simplisma and Tsimplisma approach. Matlab functions to reproduce these results are included in the paper.},
	author = {W. Windig},
	date-added = {2023-04-06 03:05:57 +0200},
	date-modified = {2023-04-06 03:06:48 +0200},
	doi = {https://doi.org/10.1016/S0169-7439(96)00061-5},
	issn = {0169-7439},
	journal = {Chemometrics and Intelligent Laboratory Systems},
	keywords = {Raman spectra, FTIR microscopy spectra, Near-infrared spectra, Mass spectra, Simplisma},
	number = {1},
	pages = {3-16},
	title = {Spectral data files for self-modeling curve resolution with examples using the Simplisma approach},
	url = {https://www.sciencedirect.com/science/article/pii/S0169743996000615},
	volume = {36},
	year = {1997},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0169743996000615},
	bdsk-url-2 = {https://doi.org/10.1016/S0169-7439(96)00061-5}}

@article{maeder:1986,
	abstract = {A completely model-free method for the resolution of overlapping chromatographic peaks is presented. Evolving factor analysis enhances the power of classical factor analysis by exploiting the additional information contained in the response data through the intrinsic order of the elution time. The results are the elution profiles and the normalized spectra of the components.},
	author = {Marcel Maeder and Andreas D. Zuberbuehler},
	doi = {https://doi.org/10.1016/S0003-2670(00)85248-4},
	issn = {0003-2670},
	journal = {Analytica Chimica Acta},
	pages = {287-291},
	title = {The resolution of overlapping chromatographic peaks by evolving factor analysis},
	url = {https://www.sciencedirect.com/science/article/pii/S0003267000852484},
	volume = {181},
	year = {1986},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0003267000852484},
	bdsk-url-2 = {https://doi.org/10.1016/S0003-2670(00)85248-4}}

@incollection{maeder:2009,
	abstract = {Evolving factor analysis (EFA) has originally been developed for the analysis of chemical processes that proceed in a well-defined way. Often the process is governed by time, for example chromatography, but it can also be the addition of a reagent, for example in a titration. EFA detects the appearance of new compounds during the process by analyzing submatrices of the complete data set; different types of EFA have different ways of systematically assembling these submatrices. The collection of appearances can then be unraveled in terms of concentration windows, which can be further used in subsequent more detailed analyses. It is important to realize that EFA is primarily a change detector rather than a window detector. The principle of submatrix analysis has recently been extended to the novel two-dimensional-EFA (2D-EFA) of hyperspectral images. Instead of a series of spectra collected as a function of a chemical process, a group of neighboring spectra measured of a sample are analyzed as a unit. This gives local rank information, which can be interpreted subsequently according to the nature of the sample. EFA can be computationally very demanding; however, there are ways by which computation times can be considerably reduced.},
	address = {Oxford},
	author = {M. Maeder and A. {de Juan}},
	booktitle = {Comprehensive Chemometrics},
	doi = {https://doi.org/10.1016/B978-044452701-1.00047-8},
	editor = {Steven D. Brown and Rom{\'a} Tauler and Beata Walczak},
	isbn = {978-0-444-52701-1},
	keywords = {evolving factor analysis, factor analysis, image analysis, singular value decomposition, window factor analysis},
	pages = {261-274},
	publisher = {Elsevier},
	title = {2.16 - Two-Way Data Analysis: Evolving Factor Analysis},
	url = {https://www.sciencedirect.com/science/article/pii/B9780444527011000478},
	year = {2009},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/B9780444527011000478},
	bdsk-url-2 = {https://doi.org/10.1016/B978-044452701-1.00047-8}}

@article{roach:1992,
	author = {Roach, Lisa and Guilhaus, Michael},
	doi = {10.1002/oms.1210271017},
	journal = {Organic mass spectrometry},
	number = {10},
	pages = {1071--1076},
	publisher = {Wiley Online Library},
	title = {Evolving factor analysis in gas chromatography/mass spectrometry---a feasibility study},
	volume = {27},
	year = {1992},
	bdsk-url-1 = {https://doi.org/10.1002/oms.1210271017}}

@article{cultrera:2020,
	abstract = {We propose a simple algorithm to locate the `corner' of an L-curve, a function often used to select the regularisation parameter for the solution of ill-posed inverse problems. The algorithm involves the Menger curvature of a circumcircle and the golden section search method. It efficiently finds the regularisation parameter value corresponding to the maximum positive curvature region of the L-curve. The algorithm is applied to some commonly available test problems and compared to the typical way of locating the l-curve corner by means of its analytical curvature. The application of the algorithm to the data processing of an electrical resistance tomography experiment on thin conductive films is also reported.},
	author = {Alessandro Cultrera and Luca Callegaro},
	doi = {10.1088/2633-1357/abad0d},
	journal = {IOP SciNotes},
	month = {aug},
	number = {2},
	pages = {025004},
	publisher = {IOP Publishing},
	title = {A simple algorithm to find the L-curve corner in the regularisation of ill-posed inverse problems},
	url = {https://dx.doi.org/10.1088/2633-1357/abad0d},
	volume = {1},
	year = {2020},
	bdsk-url-1 = {https://dx.doi.org/10.1088/2633-1357/abad0d}}

@article{stelmachowski:2013,
	abstract = {A new methodology based on the inversion of adsorption isotherms obtained using infrared spectroscopy has been developed. It provides a description of coexisting surface species in terms of their individual IR spectra and surface affinities in a new two dimensional{,} 2D IR spectroscopic technique. When implemented with simultaneous gravimetric analysis{,} it further provides the quantification of adsorbed species. The adsorption of CO2 on monoclinic ZrO2 was investigated using this technique with temperature and pressure ranges of 353--673 K and 10−4--0.4 bar{,} respectively. The sets of spectra obtained at constant temperature and variable pressures (spectroscopic isotherms) were inverted assuming they obey a generalized Langmuir isotherm. This procedure yields a 2D map in which the IR spectra of the prominent surface species formed upon CO2 adsorption are resolved in one dimension -- hydrogen carbonates{,} bidentate carbonates and polydentate carbonates -- while these species are resolved according to their surface adsorption affinities (logarithm of adsorption equilibrium constants{,} ln K) on the other dimension. This technique also allows for the unambiguous determination of the thermodynamic stabilities of the various adsorbed species. The inversion of the gravimetric isotherms recorded simultaneously with the infrared spectra leads to a quantitative distribution function of CO2 adsorption sites whose components match those of the 2D infrared map and allows for a straightforward quantification of the corresponding sites{,} namely (i) weakly basic sites leading to bridged carbonates{,} hydrogen carbonates and bidentate carbonates (∼0.7 μmol m−2{,} ΔadsH = −70 to 90 kJ mol−1){,} (ii) mild basic sites leading to a second type of bidentate carbonates (∼0.8 μmol m−2{,} ΔadsH = −110 to 120 kJ mol−1) and (iii) strong basic sites leading to polydentate carbonate species (∼0.1 μmol m−2{,} ΔadsH < −120 kJ mol−1). Finally{,} the advantages and limitations of the present methodology are discussed. Because this technique is not limited to a particular spectroscopy or physical process{,} it should find other applications in the field of spectroscopic characterization of surfaces.},
	author = {Stelmachowski, Pawel and Sirotin, Sergey and Bazin, Philippe and Maug{\'e}, Fran{\c c}oise and Travert, Arnaud},
	doi = {10.1039/C3CP51146D},
	issue = {23},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {9335-9342},
	publisher = {The Royal Society of Chemistry},
	title = {Speciation of adsorbed CO2 on metal oxides by a new 2-dimensional approach: 2D infrared inversion spectroscopy (2D IRIS)},
	url = {http://dx.doi.org/10.1039/C3CP51146D},
	volume = {15},
	year = {2013},
	bdsk-url-1 = {http://dx.doi.org/10.1039/C3CP51146D}}

@article{vandaele:2021,
	abstract = {The conversion of isobutanol to light olefins over zeolites was investigated by IR operando spectroscopy. FER zeolites showed a surprisingly high selectivity for the direct conversion of iso-butanol to linear butenes, hence catalyzing dehydration and skeletal isomerization in one step. As a fundamental understanding of the separate reactions is required to design superior catalysts, an in-situ and operando FT-IR mechanistic study of the reaction was carried out. The spectroscopic data, the derived species participating and their respective role are analyzed using chemometric (PCA and MCR-ALS) tools. We highlighted the role played by the external acid sites and the requirement of a specific distance between these sites to ensure the n-butene selectivity and point that the internal Br{\o}nsted acidity has an adverse effect on the catalyst stability. Moreover, there is no correlation between the carbon species formed on the surface and the exceptional selectivity towards n-butenes, allowing to exclude a ``carbon pool'' mechanism.},
	author = {Stijn {Van Daele} and Delphine Minoux and Nikolai Nesterenko and Sylvie Maury and Vincent Coupard and Valentin Valtchev and Arnaud Travert and Jean-Pierre Gilson},
	doi = {https://doi.org/10.1016/j.apcatb.2020.119699},
	issn = {0926-3373},
	journal = {Applied Catalysis B: Environmental},
	keywords = {Isobutanol, Linear butenes, Zeolite, Ferrierite, FT-IR, Chemometrics, MCR-ALS},
	pages = {119699},
	title = {A highly selective FER-based catalyst to produce n-butenes from isobutanol},
	url = {https://www.sciencedirect.com/science/article/pii/S0926337320311164},
	volume = {284},
	year = {2021},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0926337320311164},
	bdsk-url-2 = {https://doi.org/10.1016/j.apcatb.2020.119699}}

@article{oliviero:2021,
	abstract = {Sulfided CoMo supported on TiO2, Al2O3, or SiO2 was studied by CO adsorption followed by infrared spectroscopy (IR/CO). The inversion of adsorption isotherms obtained by IR spectroscopy (the 2D-IRIS method) was performed on promoted and nonpromoted catalysts to verify that ν(CO) vibration contributions from 2090 to 2000 cm−1 can be attributed to CO/CoMoS interactions, free of the contribution coming from the CO/nonpromoted S-edges of MoS2 nanoparticles. The second derivative of the spectra evidences the presence of three different promoted sites. Promotion of MoS2 by in situ chemical vapor deposition makes it possible to ascribe the different ν(CO/CoMoS) contributions to partially or totally promoted M-edges (2072--2074 cm−1, 2082--2085 cm−1) and partially promoted S-edges (2054--2057 cm−1). Then the IR/CO method highlights Co promotion on both edges (the S-edge and the M-edge) of MoS2 slabs. The hydrodesulfurization activity of these catalysts shows that the total concentration of promoted sites is an important but not unique factor, since the structures of the CoMoS sites modify their intrinsic activity. A parallel with the different CoMoS site amounts reveals that partially promoted M-edge sites of CoMo-supported catalysts are the most active for hydrodesulfurization. This makes IR/CO a direct way to account for the most active types of promoted sites of CoMo supported catalysts.},
	author = {Laetitia Oliviero and Arnaud Travert and Elizabeth {Dominguez Garcia} and Jianjun Chen and Fran{\c c}oise Maug{\'e}},
	doi = {https://doi.org/10.1016/j.jcat.2021.02.018},
	issn = {0021-9517},
	journal = {Journal of Catalysis},
	keywords = {Hydrodesulfurization, Molybdenum disulfide (MoS), Support effect, Co carbonyl nitrosyl, Slab morphology, Active site structure, Infrared spectroscopy, CO adsorption},
	note = {Special issue of Journal of Catalysis in honour of Dr. Henrik Tops{\o}e},
	pages = {87-97},
	title = {Catalysis by sulfides: Advanced IR/CO spectroscopy for the identification of the most active sites in hydrodesulfurization reactions},
	url = {https://www.sciencedirect.com/science/article/pii/S0021951721000798},
	volume = {403},
	year = {2021},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0021951721000798},
	bdsk-url-2 = {https://doi.org/10.1016/j.jcat.2021.02.018}}

@article{vanturnhout:2022,
	abstract = {We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode{,} atmospheric pressure{,} flow conditions (WHSV ∼0--50 000 mL g−1 h−1){,} at relevant discharge voltages (∼0--50 kV) and frequencies (∼0--5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst{,} which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover{,} we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction{,} water is immediately formed at the SiO2 surface{,} and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70--120 $\,^{\circ}$C{,} with peaks up to 150 $\,^{\circ}$C){,} we observe lower amounts of physisorbed water on Ru/SiO2{,} and less physisorbed formic acid formation. Importantly{,} the formation of surface species on the catalyst sample in our plasma-catalytic setup{,} as well as the observed conversions and selectivities in plasma conditions{,} can not be explained by plasma-induced heating of the catalyst surface{,} but must be attributed to other plasma effects{,} such as the adsorption of plasma-generated radicals and molecules{,} or the occurrence of Eley--Rideal reactions.},
	author = {Van Turnhout, Joran and Aceto, Domenico and Travert, Arnaud and Bazin, Philippe and Thibault-Starzyk, Fr{\'e}d{\'e}ric and Bogaerts, Annemie and Azzolina-Jury, Federico},
	doi = {10.1039/D2CY00311B},
	issue = {22},
	journal = {Catal. Sci. Technol.},
	pages = {6676-6686},
	publisher = {The Royal Society of Chemistry},
	title = {Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell},
	url = {http://dx.doi.org/10.1039/D2CY00311B},
	volume = {12},
	year = {2022},
	bdsk-url-1 = {http://dx.doi.org/10.1039/D2CY00311B}}

@article{rieger:2023,
	author = {Rieger, Laura Hannemose and Wilson, Max and Vegge, Tejs and Flores, Eibar},
	doi = {10.26434/chemrxiv-2023-8pfk5},
	journal = {ChemRxiv},
	place = {Cambridge},
	publisher = {Cambridge Open Engage},
	title = {Understanding the patterns that neural networks learn from chemical spectra},
	year = {2023},
	bdsk-url-1 = {https://doi.org/10.26434/chemrxiv-2023-8pfk5}}

@article{zholobenko:2020,
	abstract = {This study presents a detailed methodology, which combines high-precision thermogravimetry and FTIR spectroscopy, aiming to establish the most accurate and reliable means of measuring the molar absorption coefficients of adsorbed species. As the integrated molar absorption coefficients of Py complexes with Br{\o}nsted and Lewis acid sites, ɛ(Py-B) and ɛ(Py-L), are determined and the validity of the Beer-Lambert-Bouguer law for IR characterisation of solid acids is demonstrated, this work is setting a benchmark for the quantitative acidity measurements in zeolites and related materials. The following values of ɛ(Py-B) have been obtained at 150 $\,^{\circ}$C (band at ~1545 cm−1): 1.09 $\pm$ 0.08 cm µmol−1 for ZSM-5; 1.12 $\pm$ 0.16 cm µmol−1 for BEA; 1.29 $\pm$ 0.04 cm µmol−1 for MOR and 1.54 $\pm$ 0.15 cm µmol−1 for FAU. The value of ɛ(Py-L) (band at ~1455 cm−1, which refers to different cations) measured at the same temperature is 1.71 $\pm$ 0.1 cm µmol−1. Values of ɛ(Py-B) depend on the zeolite structure, in contrast to that for ɛ(Py-L). Clear correlations are presented between the temperature of the FTIR measurements and ɛ values for Py complexes and other species, which decrease by ~10% as the temperature increases by 100 $\,^{\circ}$C. In addition, the effects of key experimental procedures, instrumentation design and sample preparation are established and quantified.},
	author = {Vladimir Zholobenko and C{\'a}tia Freitas and Martin Jendrlin and Philippe Bazin and Arnaud Travert and Frederic Thibault-Starzyk},
	doi = {https://doi.org/10.1016/j.jcat.2020.03.003},
	issn = {0021-9517},
	journal = {Journal of Catalysis},
	keywords = {Zeolites, Acid sites, FTIR, Pyridine, Molar absorption coefficients},
	pages = {52-60},
	title = {Probing the acid sites of zeolites with pyridine: Quantitative AGIR measurements of the molar absorption coefficients},
	url = {https://www.sciencedirect.com/science/article/pii/S0021951720300865},
	volume = {385},
	year = {2020},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S0021951720300865},
	bdsk-url-2 = {https://doi.org/10.1016/j.jcat.2020.03.003}}

@article{omidikia:2018,
	abstract = {Abstract Multivariate curve resolution techniques try to estimate physically and/or chemically meaningful profiles underlying a set of chemical or related measurements. However, the estimation of profiles is not generally unique and it is often complicated by intensity and rotational ambiguities. Constraints as further information of chemical entities can be imposed to reduce the extent of ambiguities. Not only a long list of constraints has been introduced but also some of them can be applied in different ways. Either investigating constraint effects on the extent of rotational ambiguity or how they can be applied during curve resolution can shed light on curve resolution studies. The motivation behind this contribution is to pave the way to a clarification about the closure constraint. Considering simulated equilibrium and kinetic spectrophotometric data sets, different approaches to closure implementation were applied to demonstrate the geometrical explanation of closure constraint and its effect on multivariate curve resolution-alternating least squares results. Besides, the closure constraint is compared with normalization and it is proved that the closure constraint is a Borgen norm and has the same effect as other Borgen norms in multivariate curve resolution. Finally, to further examine the closure constraint, a real data set was investigated.},
	author = {Omidikia, Nematollah and Beyramysoltan, Samira and Mohammad Jafari, Jamile and Tavakkoli, Elnaz and Akbari Lakeh, Mahsa and Alinaghi, Masoumeh and Ghaffari, Mahdiyeh and Khodadadi Karimvand, Somaiyeh and Rajk{\'o}, R{\'o}bert and Abdollahi, Hamid},
	doi = {https://doi.org/10.1002/cem.2975},
	eprint = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/pdf/10.1002/cem.2975},
	journal = {Journal of Chemometrics},
	keywords = {ambiguity, Borgen norm, closure constraint, multivariate curve resolution, normalization, self-modeling curve resolution},
	note = {e2975 CEM-17-0105.R1},
	number = {12},
	pages = {e2975},
	title = {Closure constraint in multivariate curve resolution},
	url = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/cem.2975},
	volume = {32},
	year = {2018},
	bdsk-url-1 = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/cem.2975},
	bdsk-url-2 = {https://doi.org/10.1002/cem.2975}}

@misc{yonesi:2023,
	author = {Mahdi Yonesi and Milagros Ramos and Carmen Ramirez-Castillejo and Rocio Fern{\'a}ndez-Serra and Fivos Panetsos and Adrian Belarra and Margarita Chevalier and Francisco J. Rojo and Jos{\'e} P{\'e}rez-Rigueiro and Gustavo V. Guinea and Daniel Gonzalez-Nieto},
	doi = {10.5281/zenodo.7921117},
	month = may,
	publisher = {Zenodo},
	title = {{FTIR dataset from the article "Resistance to Degradation of Silk Fibroin Hydrogels Exposed to Neuroinflammatory Environments"}},
	url = {https://doi.org/10.5281/zenodo.7921117},
	version = {v1.0},
	year = 2023,
	bdsk-url-1 = {https://doi.org/10.5281/zenodo.7921117}}

@phdthesis{helie:2022,
	author = {Helie, Pierre},
	hal_id = {tel-04077817},
	hal_version = {v1},
	keywords = {Three-way catalysis ; Oxygen storage capacity ; Ceria ; PGM ; Zirconia ; Infrared ; Python ; Crystalline structure ; Kinetic ; Modelization ; Catalyse trois voies ; Infrarouge},
	month = Dec,
	number = {2022NORMC271},
	pdf = {https://theses.hal.science/tel-04077817/file/sygal_fusion_30531-helie-pierre_6442a400c87f4.pdf},
	school = {{Normandie Universit{\'e}}},
	title = {{D{\'e}veloppement d'outils de traitement de donn{\'e}es de spectroscopie massives dans le contexte de la d{\'e}pollution automobile}},
	type = {Theses},
	url = {https://theses.hal.science/tel-04077817},
	year = {2022},
	bdsk-url-1 = {https://theses.hal.science/tel-04077817}}



@article{kadam:2023,
author = {Kadam, Shashikant A. and Sandoval, Stefania and Bastl, Zdeněk and Simkovičová, Karolína and Kvítek, Libor and Jašík, Juraj and Olszówka, Joanna Elżbieta and Valtera, Stanislav and Vaidulych, Mykhailo and Morávková, Jaroslava and Sazama, Petr and Kubička, David and Travert, Arnaud and van Bokhoven, Jeroen A. and Fortunelli, Alessandro and Kleibert, Armin and Kalbáč, Martin and Vajda, Štefan},
title = {Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity},
journal = {ACS Catalysis},
volume = {13},
number = {20},
pages = {13484-13505},
year = {2023},
doi = {10.1021/acscatal.3c02592},
URL = {https://doi.org/10.1021/acscatal.3c02592},
eprint = {https://doi.org/10.1021/acscatal.3c02592}
}

@Article{ait-blal:2023,
author ="Ait Blal, Abdelhafid and Stosic, Dusan and Bazin, Philippe and Vimont, Alexandre and Travert, Arnaud",
title  ="Study of the diffusion properties of zeolite mixtures by combined gravimetric analysis{,} IR spectroscopy and inversion methods (IRIS)",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2023",
volume  ="25",
issue  ="40",
pages  ="27170-27180",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D3CP01585H",
url  ="http://dx.doi.org/10.1039/D3CP01585H",
abstract  ="We report the development of a new method of investigation of the mass transport properties of acidic zeolite-based materials aiming to overcome the limitations of classical approaches. It consists in hyphenating gravimetric analysis and infrared spectroscopy. The former allows assessing the diffusion from the gas phase to all the porosity{,} while IR allows for selective assessment of diffusion to the zeolite active sites located in the micropores. Furthermore{,} the data are processed by an original methodology allowing the recovery of the distribution of diffusion domains by inversion of the integral equations describing the uptake curves or the evolution of the infrared spectra. The combination of gravimetric analysis and IR spectroscopy makes it possible to monitor and distinguish diffusion within the various components of the material. The methodology has been applied to the isooctane uptake in the mechanical mixture of FAU and MFI zeolites. Analysis of both gravimetric uptake curves and evolving infrared spectra allows distinguishing and assigning diffusion domains to the H-FAU and H-MFI components of the mixture{,} with high and low effective diffusion rate constants{,} respectively. The advantages and limits of the methodology are discussed."}

@article{coca-lopez:2024,
title = {An intuitive approach for spike removal in Raman spectra based on peaks’ prominence and width},
journal = {Analytica Chimica Acta},
volume = {1295},
pages = {342312},
year = {2024},
issn = {0003-2670},
doi = {https://doi.org/10.1016/j.aca.2024.342312},
url = {https://www.sciencedirect.com/science/article/pii/S0003267024001132},
author = {Nicolas Coca-Lopez},
keywords = {Cosmic ray noise, Spike removal, Raman spectroscopy, Spectral processing, Chemometrics, Graphene},
abstract = {Background
Raman spectroscopists are familiar with the challenge of dealing with spikes caused by cosmic rays. These artifacts may lead to errors in subsequent data processing steps, such as for example calibration, normalization or spectral search. Spike removal is therefore a fundamental step in Raman spectral data pre-treatment, but access to publicly accessible code for spike removal tools is limited, and their performance for spectra correction often unknown. Therefore, there is a need for development and testing open-source and easy-to-implement algorithms that improve the Raman data processing workflow.
Results
In this work, we present and validate two approaches for spike detection and correction in Raman spectral data from graphene: i) An algorithm based on the peaks' widths and prominences and ii) an algorithm based on the ratio of these two peak features. The first algorithm provides an efficient and reliable approach for spike detection in real and synthetic Raman spectra by imposing thresholds on the peaks’ width and prominence. The second approach leverages the prominence/width ratio for outlier detection. It relies on the calculation of a limit of detection based on either one or several spectra, enabling the automatic identification of cosmic ray and low-intensity noise-originated spikes alike. Both algorithms detect low-intensity spikes down to at least ≈10% of the highest Raman peak of spectra with different noise levels. To address their limitations and prove their versatility, the algorithms were further tested in Raman spectra from calcite and polystyrene.
Significance
Our intuitive, open-source algorithms have been validated and allow automatic correction for a given set of samples. They do not require any pre-processing steps such as calibration or baseline subtraction, and their implementation with Python libraries is computationally efficient, allowing for immediate utilization within existing open-source packages for Raman spectra processing.}
}

@Article{Macchietti:2024,
author ="Macchietti, Laura and Casali, Lucia and Emmerling, Franziska and Braga, Dario and Grepioni, Fabrizia",
title  ="Deriving kinetic insights from mechanochemically synthesized compounds using multivariate analysis (MCR-ALS) of powder X-ray diffraction data",
journal  ="RSC Mechanochem.",
year  ="2024",
pages  ="-",
publisher  ="RSC",
doi  ="10.1039/D3MR00013C",
url  ="http://dx.doi.org/10.1039/D3MR00013C",
abstract  ="Kinetics information on the progress of the mechanochemical reactions is key to their understanding and subsequent scale-up. For crystalline materials{,} the most robust and tested method for obtaining kinetic data is the Quantitative Phase Analysis (QPA) via Rietveld refinement. In this work{,} we tested the feasibility of the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) method on powder X-ray diffraction (PXRD) data of mechanochemical processes by studying the system theophylline (TP) and malonic acid (MA) in a 1 : 1 stoichiometric ratio at different milling conditions. We have highlighted the strengths and weaknesses of the MCR-ALS method{,} and we demonstrated why it may be an alternative route to obtain quantitative information on mechanochemical kinetics."
}

@article{Rejman:2024,
title={External Acidity as Performance Descriptor in Polyolefin Cracking using Zeolite-Based Materials},
doi={10.26434/chemrxiv-2024-4fq4v},
journal={ChemRxiv},
author={Rejman, Sebastian and Reverdy, Zoé M. and Bör, Zeynep and Louwen, Jaap N. and Rieg, Carolin and Dorresteijn, Joren M. and van der Waal, Jan-Kees and Vogt, Eelco T. C. and Vollmer, Ina and Weckhuysen, Bert M.},
year={2024}
}
